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115440-10-3

115440-10-3

3-Bromo-5-fluorobenzene-1,2-diamine

Synonyms
  • 3-Bromo-5-fluorobenzene-1,2-diamine
  • 115440-10-3
  • 3-Bromo-1,2-diamino-5-fluorobenzene
  • 3-bromo-5-fluoro-benzene-1,2-diamine
  • 1,2-Diamino-3-bromo-5-fluorobenzene
Molecular Formula
C6H6BrFN2

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Molecular Formula
C6H6BrFN2
Iupac Name
3-bromo-5-fluorobenzene-1,2-diamine
Canonical Smiles
C1=C(C=C(C(=C1N)N)Br)F
StdInChi
InChI=1S/C6H6BrFN2/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,9-10H2
StdInChiKey
VCINLTLIJKUOQC-UHFFFAOYSA-N
Molecular Weight
205.03
Exact Mass
203.96984
Average Mass
205.028 Da
Monoisotopic Mass
203.96984
Boiling Point
297.3±35.0 °C at 760 mmHg
Experimental Melting Point
70.3-70.6 °C
Flash Point
133.6±25.9 °C
Density
1.8±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
53.7±3.0 kJ/mol
Refractive Index
1.664
Molar Refractivity
42.4±0.3 cm3
Polar Surface Area
52 Ų
Polarizability
16.8±0.5 10-24cm3
Surface Tension
58.7±3.0 dyne/cm
Molar Volume
114.4±3.0 cm3
Experimental Logp
0.701
xLogP3AA
1.4
Acd LogP
2.30
Acd LogD Ph55
1.91
Acd Bcf Ph55
16.55
Acd Koc Ph55
259.42
Acd LogD Ph74
1.91
Acd Bcf Ph74
16.57
Acd Koc Ph74
259.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Heavy Atom Count
10
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
2
H Bond Donors
4
Freely Rotating Bonds
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
122
Compound is Canonicalized
Yes

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